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Information card for entry 4081123
Preview
| Coordinates | 4081123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H46 Cl2 N4 Ti |
|---|---|
| Calculated formula | C22 H46 Cl2 N4 Ti |
| SMILES | C(C)(C)N1C(CCCC)=[N]([Ti]21(Cl)([N](C(C)C)=C(CCCC)N2C(C)C)Cl)C(C)C |
| Title of publication | Synthesis of Neutral Group 4 Metal‒Carboryne Complexes and Their Reactivity toward Unsaturated Molecules |
| Authors of publication | Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 15 |
| Pages of publication | 4292 |
| a | 15.927 ± 0.004 Å |
| b | 11.063 ± 0.002 Å |
| c | 15.906 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2802.6 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0674 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178700 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11. |
4081123.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4081123.cif |
| 87997 | 2013-08-27 | cif/ Adding structures of 4081119, 4081120, 4081121, 4081122, 4081123 via cif-deposit CGI script. |
4081123.cif |
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Users of the data should acknowledge the original authors of the
structural data.